4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-1,2,4-triazole

• ChemBase编号: 610988
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: n1(nc(cc1C)C)CC1(CC1)Cn1cnnc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)Cn1cnnc1
• InChI: InChI=1S/C12H17N5/c1-10-5-11(2)17(15-10)7-12(3-4-12)6-16-8-13-14-9-16/h5,8-9H,3-4,6-7H2,1-2H3
• InChIKey: NWJYYDPTNFNASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,2,4-triazole
• 别名: 4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24312401
• LogD (pH = 7.4): 0.24637996
• Log P: 0.2464216
• 摩尔折射率: 78.6818 cm^3
• 极化性: 24.517681 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.29
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4